Information card for entry 7701856

Structure parameters

• Formula: Ba3 Ga I S4
• Calculated formula: Ba3 Ga I S4
• Title of publication: Combined experimental and theoretical investigations of Ba3GaS4I: interesting structure transformation originated from the halogen substitution
• Authors of publication: Li, Meng-Yue; zhang, yu xiao; Lin, Hua; Ma, Zuju; Wu, Xintao; Zhu, Qi-Long
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 6.991 ± 0.003 Å
• b: 15.91 ± 0.007 Å
• c: 9.698 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1078.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0165
• Residual factor for significantly intense reflections: 0.0153
• Weighted residual factors for significantly intense reflections: 0.0312
• Weighted residual factors for all reflections included in the refinement: 0.0316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No